Adjoint Sensitivity Method for Kohn-Sham Equations


We study the discrete adjoint to Roothan equations and develop a fast approach to calculate the total derivative of KS-DFT electronic energy with respect to parameters of exchange-correlation functional, proving it both theoretically and computationally correct.


Supplementary weblinks

Prototype of RKS-LDA adjoint sensitivity method
Jupyter notebook containing adjoint sensitivity method prototype for RKS-LDA calculations.